N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide

C26H30N4OS — CID 25218556

IUPACN-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H30N4OS/c27-23-7-6-21(22-8-15-32-18-22)16-24(23)29-25(31)20-4-2-19(3-5-20)17-30-13-10-26(11-14-30)9-1-12-28-26/h2-8,15-16,18,28H,1,9-14,17,27H2,(H,29,31)
InChIKeyVEXQHQFUNPNAIM-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.97
Rot. Bonds5

About N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide

N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (PubChem CID 25218556) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
PubChem CID25218556
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC NameN-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H30N4OS/c27-23-7-6-21(22-8-15-32-18-22)16-24(23)29-25(31)20-4-2-19(3-5-20)17-30-13-10-26(11-14-30)9-1-12-28-26/h2-8,15-16,18,28H,1,9-14,17,27H2,(H,29,31)
InChIKeyVEXQHQFUNPNAIM-UHFFFAOYSA-N
XLogP4.97
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 6918878
CID 6918878
CID 16661454
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CID 24746277
CID 24746277
CID 25218555
CID 25218555
CID 25218563
CID 25218563
CID 155801618
CID 155801618
CID 153555143
CID 153555143
CID 153555189
CID 153555189
CID 155512662
CID 155512662
CID 25218560
CID 25218560
CID 156907313
CID 156907313
CID 156907315
CID 156907315

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The IUPAC name of N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (CID 25218556) is N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide is Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The InChIKey is VEXQHQFUNPNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c27-23-7-6-21(22-8-15-32-18-22)16-24(23)29-25(31)20-4-2-19(3-5-20)17-30-13-10-26(11-14-30)9-1-12-28-26/h2-8,15-16,18,28H,1,9-14,17,27H2,(H,29,31).
What are the key properties of N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide has a molecular weight of 446.62 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-3-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide is sourced from PubChem (CID 25218556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).